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Deep learning has emerged as a promising paradigm to give access to highly accurate predictions of molecular and materials properties. A common short-coming shared by current approaches, however, is that neural networks only give point…

Computational Physics · Physics 2023-05-10 Albert Zhu , Simon Batzner , Albert Musaelian , Boris Kozinsky

Neural network classifiers trained with cross-entropy loss achieve strong predictive accuracy but lack the capability to provide inherent predictive uncertainty estimates, thus requiring external techniques to obtain these estimates. In…

Machine Learning · Statistics 2026-04-08 Courtney Franzen , Farhad Pourkamali-Anaraki

Modern artificial intelligence is supported by machine learning models (e.g., foundation models) that are pretrained on a massive data corpus and then adapted to solve a variety of downstream tasks. To summarize performance across multiple…

Machine Learning · Statistics 2025-01-09 Rachel Longjohn , Giri Gopalan , Emily Casleton

Traditional neural networks provide deterministic predictions without inherent uncertainty estimates. While Bayesian Neural Networks (BNNs) offer a principled approach to uncertainty quantification, their computational complexity limits…

Machine Learning · Statistics 2026-05-25 Rouaa Hoblos , Noura Dridi , Noureddine Zerhouni , Zeina Al Masry

We consider the problem of uncertainty estimation in the context of (non-Bayesian) deep neural classification. In this context, all known methods are based on extracting uncertainty signals from a trained network optimized to solve the…

Machine Learning · Computer Science 2019-04-25 Yonatan Geifman , Guy Uziel , Ran El-Yaniv

Reliably assessing model confidence in deep learning and predicting errors likely to be made are key elements in providing safety for model deployment, in particular for applications with dire consequences. In this paper, it is first shown…

Machine Learning · Computer Science 2020-10-21 Theodoros Tsiligkaridis

Epistemic Uncertainty is a measure of the lack of knowledge of a learner which diminishes with more evidence. While existing work focuses on using the variance of the Bayesian posterior due to parameter uncertainty as a measure of epistemic…

Bayesian learning is a powerful learning framework which combines the external information of the data (background information) with the internal information (training data) in a logically consistent way in inference and prediction. By…

Machine Learning · Statistics 2026-02-11 Erdong Guo , David Draper

Ensembles of neural networks (NNs) have long been used to estimate predictive uncertainty; a small number of NNs are trained from different initialisations and sometimes on differing versions of the dataset. The variance of the ensemble's…

Machine Learning · Computer Science 2018-11-30 Tim Pearce , Mohamed Zaki , Andy Neely

In the Bayesian approach to structure learning of graphical models, the equivalent sample size (ESS) in the Dirichlet prior over the model parameters was recently shown to have an important effect on the maximum-a-posteriori estimate of the…

Machine Learning · Computer Science 2012-06-18 Harald Steck

We study the problem of community detection when there is covariate information about the node labels and one observes multiple correlated networks. We provide an asymptotic upper bound on the per-node mutual information as well as a…

Information Theory · Computer Science 2019-12-12 Vaishakhi Mayya , Galen Reeves

When fine-tuning Deep Neural Networks (DNNs) to new data, DNNs are prone to overwriting network parameters required for task-specific functionality on previously learned tasks, resulting in a loss of performance on those tasks. We propose…

Machine Learning · Computer Science 2025-01-22 Christopher Angelini , Nidhal Bouaynaya

Initially considered as low-power units with limited autonomous processing, Edge IoT devices have seen a paradigm shift with the introduction of FPGAs and AI accelerators. This advancement has vastly amplified their computational…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-10-14 Gleb Radchenko , Victoria Andrea Fill

The advent of Generative Artificial Intelligence (GAI) has heralded an inflection point that changed how society thinks about knowledge acquisition. While GAI cannot be fully trusted for decision-making, it may still provide valuable…

Methodology · Statistics 2025-05-20 Sean O'Hagan , Veronika Ročková

Active learning is usually applied to acquire labels of informative data points in supervised learning, to maximize accuracy in a sample-efficient way. However, maximizing the accuracy is not the end goal when the results are used for…

Machine Learning · Statistics 2021-10-22 Louis Filstroff , Iiris Sundin , Petrus Mikkola , Aleksei Tiulpin , Juuso Kylmäoja , Samuel Kaski

One of the main challenges of deep learning tools is their inability to capture model uncertainty. While Bayesian deep learning can be used to tackle the problem, Bayesian neural networks often require more time and computational power to…

Machine Learning · Computer Science 2020-10-20 Jiaming Zeng , Adam Lesnikowski , Jose M. Alvarez

The use of Deep Neural Network (DNN) models in risk-based decision-making has attracted extensive attention with broad applications in medical, finance, manufacturing, and quality control. To mitigate prediction-related risks in decision…

Machine Learning · Statistics 2023-10-11 Maryam Kheirandish , Shengfan Zhang , Donald G. Catanzaro , Valeriu Crudu

Active learning methods for neural networks are usually based on greedy criteria which ultimately give a single new design point for the evaluation. Such an approach requires either some heuristics to sample a batch of design points at one…

Machine Learning · Computer Science 2020-01-28 Evgenii Tsymbalov , Sergei Makarychev , Alexander Shapeev , Maxim Panov

Bayesian Neural Networks (BNNs) provide a tool to estimate the uncertainty of a neural network by considering a distribution over weights and sampling different models for each input. In this paper, we propose a method for uncertainty…

Machine Learning · Computer Science 2024-10-28 Illia Oleksiienko , Dat Thanh Tran , Alexandros Iosifidis

This paper demonstrates dynamic hyper-parameter setting, for deep neural network training, using Mutual Information (MI). The specific hyper-parameter studied in this paper is the learning rate. MI between the output layer and true outcomes…

Machine Learning · Computer Science 2018-06-27 Shrihari Vasudevan
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